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1 Topological Approaches of the Bonding in Conceptual Chemistry; Abstract; 1.1 Introduction; 1.2 Chemistry and Topology; 1.3 Discrete Chemical Topology: Chemical Bonding and Graph Theory; 1.4 Continuous Chemical Topology: Chemical Bonding and Functional Analysis; 1.4.1 Intuitive Bonding Chemical Concepts and Quantum Mechanics; 1.4.2 Applications of the Gradient Dynamical System Partitioning; 1.4.2.1 Short Mathematical Overview; 1.4.3 The Basins of the Electron Density and of the ELF; 1.4.4 Molecular Graphs and Chemical Structure; 1.5 Conclusion; References.
Part I Topological Methods: Definition, State of the Art and Prospects 2 On Quantum Chemical Topology; Abstract; 2.1 Introduction; 2.2 The Topological Atom; 2.3 The Quantum Atom; 2.4 Towards a QCT Protein Force Field; 2.4.1 Topological Energy Partitioning; 2.4.2 Machine Learning; 2.5 An Invitation to Falsification; 2.6 Conclusion; Acknowledgments; References; 3 Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory; Abstract; 3.1 Introduction.
3.2 The Localization-Delocalization Matrix (LDM)3.2.1 Definition of the LDM; 3.2.2 The LDM as a Molecular Fingerprinting and Similarity Assessment Tool; 3.2.3 Some Limitations of LDMs and Possible Solutions; 3.2.3.1 Ambiguity of Atomic Labelling; 3.2.3.2 Differently-Sized Molecules Are Represented by Unequally-Sized Matrices; 3.2.3.3 Other Limitations of LDMs; 3.3 The Electron Density-Weighted Adjacency/Connectivity Matrix (EDWAM/EDWCM); 3.4 Some Applications of Molecular Fingerprinting Using LDMs in Quantitative Structure-to-Activity/Property Relationships (QSAR/QSPR) Studies.
4.2 The Generalized Subsystem Virial Theorem for the Homogeneous Potential Energy Functions4.3 The Topological Analysis of Non-Coulombic Systems: The Harmonic Trap Model; 4.4 Conclusion and Prospects; Acknowledgments; References; 5 Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities; Abstract; 5.1 Introduction; 5.2 The Source Function Descriptor; 5.3 A SF-based Description of Electron Delocalization and Aromaticity; 5.3.1 Non-planar Aromatic Systems; 5.3.2 Homotropylium Cation; 5.3.3 1,6-Methano[10]Annulene.
Part I Topological Methods: Definition, State of the Art and Prospects 2 On Quantum Chemical Topology; Abstract; 2.1 Introduction; 2.2 The Topological Atom; 2.3 The Quantum Atom; 2.4 Towards a QCT Protein Force Field; 2.4.1 Topological Energy Partitioning; 2.4.2 Machine Learning; 2.5 An Invitation to Falsification; 2.6 Conclusion; Acknowledgments; References; 3 Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory; Abstract; 3.1 Introduction.
3.2 The Localization-Delocalization Matrix (LDM)3.2.1 Definition of the LDM; 3.2.2 The LDM as a Molecular Fingerprinting and Similarity Assessment Tool; 3.2.3 Some Limitations of LDMs and Possible Solutions; 3.2.3.1 Ambiguity of Atomic Labelling; 3.2.3.2 Differently-Sized Molecules Are Represented by Unequally-Sized Matrices; 3.2.3.3 Other Limitations of LDMs; 3.3 The Electron Density-Weighted Adjacency/Connectivity Matrix (EDWAM/EDWCM); 3.4 Some Applications of Molecular Fingerprinting Using LDMs in Quantitative Structure-to-Activity/Property Relationships (QSAR/QSPR) Studies.
4.2 The Generalized Subsystem Virial Theorem for the Homogeneous Potential Energy Functions4.3 The Topological Analysis of Non-Coulombic Systems: The Harmonic Trap Model; 4.4 Conclusion and Prospects; Acknowledgments; References; 5 Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities; Abstract; 5.1 Introduction; 5.2 The Source Function Descriptor; 5.3 A SF-based Description of Electron Delocalization and Aromaticity; 5.3.1 Non-planar Aromatic Systems; 5.3.2 Homotropylium Cation; 5.3.3 1,6-Methano[10]Annulene.